OpenMD 3.0
Molecular Dynamics in the Open
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AtomVisitor.hpp
1/*
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32 * research, please cite the appropriate papers when you publish your
33 * work. Good starting points are:
34 *
35 * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
36 * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
37 * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
38 * [4] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
39 * [5] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
40 * [6] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
41 * [7] Lamichhane, Newman & Gezelter, J. Chem. Phys. 141, 134110 (2014).
42 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
43 */
44
45#ifndef VISITORS_BASEATOMVISITOR_HPP
46#define VISITORS_BASEATOMVISITOR_HPP
47
48#include <set>
49
50#include "visitors/AtomData.hpp"
51#include "visitors/BaseVisitor.hpp"
52
53namespace OpenMD {
54
55 /**
56 * @class BaseAtomVisitor
57 * @todo document
58 */
60 public:
61 using BaseVisitor::visit;
62 virtual void visit(Atom*) {}
63 virtual void visit(DirectionalAtom*) {}
64 virtual void visit(RigidBody* rb);
65 void setVisited(Atom* atom);
66 bool isVisited(Atom* atom);
67
68 protected:
70 SimInfo* info {nullptr};
71 int storageLayout_;
72 };
73
75 public:
76 using BaseVisitor::visit;
78 visitorName = "DefaultAtomVisitor";
79 }
80
81 virtual void visit(Atom* atom);
82 virtual void visit(DirectionalAtom* datom);
83 virtual void visit(RigidBody*) {}
84
85 virtual const std::string toString();
86 };
87} // namespace OpenMD
88
89#endif
One of the heavy-weight classes of OpenMD, SimInfo maintains objects and variables relating to the cu...
Definition SimInfo.hpp:93
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.